(2,5-dioxopyrrolidin-1-yl) 3-[(1-ethyl-3H-indol-2-ylidene)carbamoyl]benzoate;3-N-(1-ethyl-3H-indol-2-ylidene)-1-N-methylbenzene-1,3-dicarboxamide

C41H38N6O7 — CID 159157464

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[(1-ethyl-3H-indol-2-ylidene)carbamoyl]benzoate;3-N-(1-ethyl-3H-indol-2-ylidene)-1-N-methylbenzene-1,3-dicarboxamide
SMILESCCN1/C(=N/C(=O)c2cccc(C(=O)NC)c2)Cc2ccccc21.CCN1/C(=N/C(=O)c2cccc(C(=O)ON3C(=O)CCC3=O)c2)Cc2ccccc21
InChIInChI=1S/C22H19N3O5.C19H19N3O2/c1-2-24-17-9-4-3-6-14(17)13-18(24)23-21(28)15-7-5-8-16(12-15)22(29)30-25-19(26)10-11-20(25)27;1-3-22-16-10-5-4-7-13(16)12-17(22)21-19(24)15-9-6-8-14(11-15)18(23)20-2/h3-9,12H,2,10-11,13H2,1H3;4-11H,3,12H2,1-2H3,(H,20,23)/b23-18+;21-17+
InChIKeyKKBMOVWLLWVTHN-FFTGRXBKSA-N
MW726.79 g/mol
LogP5.20
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 3-[(1-ethyl-3H-indol-2-ylidene)carbamoyl]benzoate;3-N-(1-ethyl-3H-indol-2-ylidene)-1-N-methylbenzene-1,3-dicarboxamide

(2,5-dioxopyrrolidin-1-yl) 3-[(1-ethyl-3H-indol-2-ylidene)carbamoyl]benzoate;3-N-(1-ethyl-3H-indol-2-ylidene)-1-N-methylbenzene-1,3-dicarboxamide (PubChem CID 159157464) has the molecular formula C41H38N6O7 and a molecular weight of 726.79 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[(1-ethyl-3H-indol-2-ylidene)carbamoyl]benzoate;3-N-(1-ethyl-3H-indol-2-ylidene)-1-N-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[(1-ethyl-3H-indol-2-ylidene)carbamoyl]benzoate;3-N-(1-ethyl-3H-indol-2-ylidene)-1-N-methylbenzene-1,3-dicarboxamide
PubChem CID159157464
Molecular FormulaC41H38N6O7
Molecular Weight726.79 g/mol
Exact Mass726.28
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[(1-ethyl-3H-indol-2-ylidene)carbamoyl]benzoate;3-N-(1-ethyl-3H-indol-2-ylidene)-1-N-methylbenzene-1,3-dicarboxamide
SMILESCCN1/C(=N/C(=O)c2cccc(C(=O)NC)c2)Cc2ccccc21.CCN1/C(=N/C(=O)c2cccc(C(=O)ON3C(=O)CCC3=O)c2)Cc2ccccc21
InChIInChI=1S/C22H19N3O5.C19H19N3O2/c1-2-24-17-9-4-3-6-14(17)13-18(24)23-21(28)15-7-5-8-16(12-15)22(29)30-25-19(26)10-11-20(25)27;1-3-22-16-10-5-4-7-13(16)12-17(22)21-19(24)15-9-6-8-14(11-15)18(23)20-2/h3-9,12H,2,10-11,13H2,1H3;4-11H,3,12H2,1-2H3,(H,20,23)/b23-18+;21-17+
InChIKeyKKBMOVWLLWVTHN-FFTGRXBKSA-N
XLogP5.20
TPSA158.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.79
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide
CID 158385401
(2,5-dioxopyrrolidin-1-yl) 3-(125I)iodobenzoate
CID 15597939
[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]astatine
CID 15341491
(2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate
CID 138460094
1-ethyl-3,4-dihydroquinolin-2-one
CID 14580225
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
(2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate
CID 168613227
(E)-N-[(Z)-(1-ethyl-3H-indol-2-ylidene)amino]-1-methyl-3H-indol-2-imine
CID 18721017
3-[2-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-oxoethyl]-N-methylbenzamide
CID 157103593
3-ethyl-N-methylbenzamide
CID 59115297
methyl 3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoate
CID 28940061

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[(1-ethyl-3H-indol-2-ylidene)carbamoyl]benzoate;3-N-(1-ethyl-3H-indol-2-ylidene)-1-N-methylbenzene-1,3-dicarboxamide?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[(1-ethyl-3H-indol-2-ylidene)carbamoyl]benzoate;3-N-(1-ethyl-3H-indol-2-ylidene)-1-N-methylbenzene-1,3-dicarboxamide (CID 159157464) is (2,5-dioxopyrrolidin-1-yl) 3-[(1-ethyl-3H-indol-2-ylidene)carbamoyl]benzoate;3-N-(1-ethyl-3H-indol-2-ylidene)-1-N-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[(1-ethyl-3H-indol-2-ylidene)carbamoyl]benzoate;3-N-(1-ethyl-3H-indol-2-ylidene)-1-N-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[(1-ethyl-3H-indol-2-ylidene)carbamoyl]benzoate;3-N-(1-ethyl-3H-indol-2-ylidene)-1-N-methylbenzene-1,3-dicarboxamide is CCN1/C(=N/C(=O)c2cccc(C(=O)NC)c2)Cc2ccccc21.CCN1/C(=N/C(=O)c2cccc(C(=O)ON3C(=O)CCC3=O)c2)Cc2ccccc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[(1-ethyl-3H-indol-2-ylidene)carbamoyl]benzoate;3-N-(1-ethyl-3H-indol-2-ylidene)-1-N-methylbenzene-1,3-dicarboxamide?
The InChIKey is KKBMOVWLLWVTHN-FFTGRXBKSA-N. The full InChI is InChI=1S/C22H19N3O5.C19H19N3O2/c1-2-24-17-9-4-3-6-14(17)13-18(24)23-21(28)15-7-5-8-16(12-15)22(29)30-25-19(26)10-11-20(25)27;1-3-22-16-10-5-4-7-13(16)12-17(22)21-19(24)15-9-6-8-14(11-15)18(23)20-2/h3-9,12H,2,10-11,13H2,1H3;4-11H,3,12H2,1-2H3,(H,20,23)/b23-18+;21-17+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[(1-ethyl-3H-indol-2-ylidene)carbamoyl]benzoate;3-N-(1-ethyl-3H-indol-2-ylidene)-1-N-methylbenzene-1,3-dicarboxamide?
(2,5-dioxopyrrolidin-1-yl) 3-[(1-ethyl-3H-indol-2-ylidene)carbamoyl]benzoate;3-N-(1-ethyl-3H-indol-2-ylidene)-1-N-methylbenzene-1,3-dicarboxamide has a molecular weight of 726.79 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[(1-ethyl-3H-indol-2-ylidene)carbamoyl]benzoate;3-N-(1-ethyl-3H-indol-2-ylidene)-1-N-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 159157464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).